- gcc --version
gcc (Debian 4.9.2-10) 4.9.2 - /pkg/cmake-3.10.2-Linux-x86_64/bin/cmake --version
cmake version 3.10.2 - nvcc --version | grep release
Cuda compilation tools, release 8.0, V8.0.61
確認完環境之後,下載GROMACS-2018的原始碼:
- wget ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.tar.gz
- md5sum gromacs-2018.tar.gz
6467ffb1575b8271548a13abfba6374c gromacs-2018.tar.gz - tar zxf gromacs-2018.tar.gz
編譯與安裝包含CUDA加速的單精確度(single precision)版本:
- mkdir build.single && cd build.single
- /pkg/cmake-3.10.2-Linux-x86_64/bin/cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gmx2018-cuda80 \
-DGMX_BUILD_OWN_FFTW=ON \
-DGMX_GPU=ON \
-DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-8.0.61_375.26 \
-DREGRESSIONTEST_DOWNLOAD=OFF - make -j 40 && sudo make install
編譯與安裝不含CUDA加速雙精確度(double precision)版本:
- cd .. && mkdir build.double && cd build.double
- /pkg/cmake-3.10.2-Linux-x86_64/bin/cmake .. -DCMAKE_INSTALL_PREFIX=/opt/gmx2018-cuda80 \
-DGMX_BUILD_OWN_FFTW=ON \
-DGMX_DOUBLE=ON \
-DGMX_DEFAULT_SUFFIX=ON \
-DREGRESSIONTEST_DOWNLOAD=OFF - make -j 40 && sudo make install
測試安裝的結果:
- wget http://gerrit.gromacs.org/download/regressiontests-2018.tar.gz
- md5sum regressiontests-2018.tar.gz
5a609bea6b6777072063be9e665121ef regressiontests-2018.tar.gz - tar zxf regressiontests-2018.tar.gz && cd regressiontests-2018.single
- source /opt/gmx2018-cuda80/bin/GMXRC
- alias gmx='gmx -quiet -nobackup' && gmx --version
- ./gmxtest.pl all >& gmxtest.single.log
- cat gmxtest.single.log | grep PASS | grep -v ^PASSED
- cat gmxtest.single.log | grep -i fail -c
- alias gmx_d='gmx_d -quiet -nobackup' && gmx_d --version
- ./gmxtest.pl -double all >& gmxtest.double.log
- cat gmxtest.double.log | grep PASS | grep -v ^PASSED
- cat gmxtest.double.log | grep -i fail -c
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